CID 257621

4-chloro-2,2-diphenyl-3-methylbutyronitrile

Structural Information

Molecular Formula
C17H16ClN
SMILES
CC(CCl)C(C#N)(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C17H16ClN/c1-14(12-18)17(13-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12H2,1H3
InChIKey
PEHXKUSWSJTMRC-UHFFFAOYSA-N
Compound name
4-chloro-3-methyl-2,2-diphenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

269.09714 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10442 169.4
[M+Na]+ 292.08636 178.6
[M-H]- 268.08986 174.1
[M+NH4]+ 287.13096 184.4
[M+K]+ 308.06030 170.6
[M+H-H2O]+ 252.09440 156.3
[M+HCOO]- 314.09534 182.5
[M+CH3COO]- 328.11099 207.8
[M+Na-2H]- 290.07181 173.5
[M]+ 269.09659 165.2
[M]- 269.09769 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe